REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nx0_1_B DATA FIRST_RESID 12 DATA SEQUENCE GPMDASVEEE GVRRALDFAV GEYNKASNDM YHSRALQVVR ARKQINAGVN DATA SEQUENCE YFLDVELGRT TcTKTQPNLD NcPFHDQPHL KRKAFcSFQI YAVPWQGTMT DATA SEQUENCE LSKSTcQDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 12 G C 0.000 174.885 174.900 -0.026 0.000 0.946 12 G CA 0.000 45.104 45.100 0.006 0.000 0.502 13 P HA 0.433 nan 4.420 nan 0.000 0.271 13 P C 0.048 177.333 177.300 -0.024 0.000 1.220 13 P CA 0.058 63.122 63.100 -0.061 0.000 0.768 13 P CB 0.787 32.312 31.700 -0.292 0.000 0.848 14 M N 0.066 119.679 119.600 0.021 0.000 2.409 14 M HA 0.446 4.925 4.480 -0.003 0.000 0.329 14 M C -0.552 175.774 176.300 0.045 0.000 1.180 14 M CA -0.813 54.501 55.300 0.024 0.000 1.053 14 M CB 0.893 33.508 32.600 0.026 0.000 1.586 14 M HN 0.052 nan 8.290 nan 0.000 0.461 15 D N 1.902 122.326 120.400 0.040 0.000 2.506 15 D HA 0.408 5.046 4.640 -0.003 0.000 0.234 15 D C -0.374 175.969 176.300 0.071 0.000 1.143 15 D CA 0.656 54.689 54.000 0.055 0.000 0.871 15 D CB 0.871 41.697 40.800 0.043 0.000 1.190 15 D HN 0.773 nan 8.370 nan 0.000 0.459 16 A N 1.026 123.902 122.820 0.093 0.000 2.552 16 A HA 0.710 5.028 4.320 -0.003 0.000 0.288 16 A C -0.816 176.829 177.584 0.103 0.000 1.193 16 A CA -0.592 51.510 52.037 0.109 0.000 0.713 16 A CB 2.120 21.215 19.000 0.158 0.000 1.305 16 A HN 0.367 nan 8.150 nan 0.000 0.424 17 S N -1.341 114.421 115.700 0.104 0.000 2.540 17 S HA 0.410 4.878 4.470 -0.003 0.000 0.275 17 S C 0.343 174.993 174.600 0.083 0.000 1.123 17 S CA 0.119 58.369 58.200 0.083 0.000 0.907 17 S CB 1.727 64.966 63.200 0.065 0.000 1.081 17 S HN 1.601 nan 8.310 nan 0.000 0.476 18 V N 3.995 123.951 119.914 0.070 0.000 2.828 18 V HA -0.070 4.048 4.120 -0.003 0.000 0.260 18 V C 1.930 178.051 176.094 0.046 0.000 1.101 18 V CA 2.166 64.499 62.300 0.056 0.000 1.123 18 V CB -0.605 31.250 31.823 0.053 0.000 0.704 18 V HN 0.929 nan 8.190 nan 0.000 0.493 19 E N -0.263 119.966 120.200 0.048 0.000 2.338 19 E HA -0.095 4.253 4.350 -0.003 0.000 0.197 19 E C 0.598 177.225 176.600 0.044 0.000 1.007 19 E CA 0.152 56.577 56.400 0.041 0.000 0.849 19 E CB 0.059 29.782 29.700 0.039 0.000 0.774 19 E HN 0.727 nan 8.360 nan 0.000 0.506 20 E N 1.327 121.562 120.200 0.058 0.000 2.316 20 E HA -0.031 4.318 4.350 -0.003 0.000 0.275 20 E C 0.812 177.440 176.600 0.048 0.000 1.029 20 E CA -0.241 56.200 56.400 0.068 0.000 0.871 20 E CB 0.982 30.747 29.700 0.109 0.000 1.022 20 E HN 0.061 nan 8.360 nan 0.000 0.418 21 E N 3.446 123.670 120.200 0.041 0.000 2.118 21 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 21 E C 1.756 178.351 176.600 -0.009 0.000 0.992 21 E CA 1.583 57.994 56.400 0.017 0.000 0.804 21 E CB -0.109 29.605 29.700 0.023 0.000 0.741 21 E HN 0.785 nan 8.360 nan 0.000 0.458 22 G N 0.505 109.323 108.800 0.030 0.000 2.402 22 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.216 22 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.216 22 G C 1.823 176.533 174.900 -0.318 0.000 1.162 22 G CA 0.850 45.939 45.100 -0.019 0.000 0.777 22 G HN 0.227 nan 8.290 nan 0.000 0.539 23 V N 0.706 120.560 119.914 -0.099 0.000 2.295 23 V HA -0.180 3.938 4.120 -0.003 0.000 0.246 23 V C 2.781 178.767 176.094 -0.179 0.000 1.049 23 V CA 2.182 64.387 62.300 -0.159 0.000 1.024 23 V CB -0.511 31.364 31.823 0.087 0.000 0.648 23 V HN 0.383 nan 8.190 nan 0.000 0.447 24 R N -0.249 120.199 120.500 -0.086 0.000 2.083 24 R HA -0.190 4.148 4.340 -0.003 0.000 0.237 24 R C 2.584 178.829 176.300 -0.092 0.000 1.137 24 R CA 1.567 57.632 56.100 -0.059 0.000 0.951 24 R CB -0.182 30.105 30.300 -0.023 0.000 0.851 24 R HN 0.325 nan 8.270 nan 0.000 0.434 25 R N 0.028 120.449 120.500 -0.132 0.000 2.081 25 R HA -0.081 4.257 4.340 -0.003 0.000 0.235 25 R C 2.146 178.350 176.300 -0.161 0.000 1.131 25 R CA 1.461 57.483 56.100 -0.129 0.000 0.960 25 R CB -0.764 29.452 30.300 -0.140 0.000 0.856 25 R HN 0.344 nan 8.270 nan 0.000 0.436 26 A N 1.104 123.723 122.820 -0.335 0.000 1.930 26 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 26 A C 2.200 179.718 177.584 -0.110 0.000 1.175 26 A CA 0.997 52.844 52.037 -0.317 0.000 0.627 26 A CB -0.479 18.089 19.000 -0.720 0.000 0.815 26 A HN 0.222 nan 8.150 nan 0.000 0.443 27 L N 0.238 121.392 121.223 -0.114 0.000 1.994 27 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 27 L C 1.676 178.498 176.870 -0.079 0.000 1.071 27 L CA 2.634 57.441 54.840 -0.055 0.000 0.745 27 L CB -0.693 41.361 42.059 -0.008 0.000 0.892 27 L HN 0.334 nan 8.230 nan 0.000 0.431 28 D N -0.936 119.438 120.400 -0.043 0.000 2.117 28 D HA -0.246 4.393 4.640 -0.003 0.000 0.197 28 D C 2.022 178.298 176.300 -0.040 0.000 0.987 28 D CA 1.639 55.622 54.000 -0.028 0.000 0.829 28 D CB -0.350 40.449 40.800 -0.002 0.000 0.961 28 D HN 0.449 nan 8.370 nan 0.000 0.460 29 F N 1.595 121.451 119.950 -0.156 0.000 2.134 29 F HA -0.118 4.407 4.527 -0.004 0.000 0.299 29 F C 2.172 177.843 175.800 -0.215 0.000 1.097 29 F CA 1.610 59.516 58.000 -0.156 0.000 1.264 29 F CB -0.235 38.672 39.000 -0.156 0.000 1.001 29 F HN -0.062 nan 8.300 nan 0.000 0.479 30 A N -0.110 122.481 122.820 -0.381 0.000 1.898 30 A HA -0.086 4.232 4.320 -0.003 0.000 0.216 30 A C 2.268 179.396 177.584 -0.759 0.000 1.181 30 A CA 1.855 53.443 52.037 -0.748 0.000 0.620 30 A CB -1.339 17.026 19.000 -1.059 0.000 0.819 30 A HN 0.283 nan 8.150 nan 0.000 0.442 31 V N -0.072 119.532 119.914 -0.516 0.000 2.427 31 V HA -0.135 3.983 4.120 -0.003 0.000 0.248 31 V C 2.797 178.804 176.094 -0.146 0.000 1.051 31 V CA 1.743 63.877 62.300 -0.276 0.000 1.048 31 V CB -1.384 30.350 31.823 -0.148 0.000 0.666 31 V HN 0.604 nan 8.190 nan 0.000 0.456 32 G N -0.264 108.423 108.800 -0.190 0.000 2.440 32 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.218 32 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.218 32 G C 1.489 176.265 174.900 -0.207 0.000 1.154 32 G CA 0.717 45.728 45.100 -0.148 0.000 0.767 32 G HN 0.482 nan 8.290 nan 0.000 0.552 33 E N -0.105 119.864 120.200 -0.385 0.000 2.047 33 E HA -0.120 4.228 4.350 -0.003 0.000 0.191 33 E C 2.028 178.518 176.600 -0.183 0.000 0.987 33 E CA 0.729 56.919 56.400 -0.351 0.000 0.799 33 E CB -0.562 28.822 29.700 -0.527 0.000 0.752 33 E HN 0.564 nan 8.360 nan 0.000 0.449 34 Y N 2.767 122.918 120.300 -0.249 0.000 2.069 34 Y HA -0.298 4.250 4.550 -0.004 0.000 0.278 34 Y C 2.030 177.885 175.900 -0.074 0.000 1.175 34 Y CA 2.105 60.133 58.100 -0.119 0.000 1.134 34 Y CB -0.262 38.149 38.460 -0.081 0.000 0.965 34 Y HN 0.030 nan 8.280 nan 0.000 0.498 35 N N 0.522 119.264 118.700 0.070 0.000 2.084 35 N HA -0.211 4.528 4.740 -0.003 0.000 0.190 35 N C 1.930 177.406 175.510 -0.056 0.000 1.030 35 N CA 1.663 54.731 53.050 0.031 0.000 0.849 35 N CB -0.521 38.033 38.487 0.112 0.000 1.012 35 N HN 0.444 nan 8.380 nan 0.000 0.423 36 K N 0.986 121.344 120.400 -0.070 0.000 2.074 36 K HA -0.089 4.230 4.320 -0.003 0.000 0.209 36 K C 1.854 178.391 176.600 -0.104 0.000 1.048 36 K CA 1.499 57.739 56.287 -0.079 0.000 0.926 36 K CB -0.055 32.390 32.500 -0.093 0.000 0.713 36 K HN 0.107 nan 8.250 nan 0.000 0.444 37 A N 0.885 123.614 122.820 -0.153 0.000 1.970 37 A HA -0.013 4.305 4.320 -0.003 0.000 0.216 37 A C 1.261 178.740 177.584 -0.174 0.000 1.170 37 A CA 0.919 52.861 52.037 -0.158 0.000 0.645 37 A CB -0.439 18.457 19.000 -0.173 0.000 0.816 37 A HN 0.535 nan 8.150 nan 0.000 0.447 38 S N -0.300 115.255 115.700 -0.241 0.000 2.614 38 S HA 0.167 4.635 4.470 -0.003 0.000 0.265 38 S C 0.452 174.989 174.600 -0.104 0.000 1.303 38 S CA -0.268 57.799 58.200 -0.220 0.000 1.000 38 S CB 0.397 63.413 63.200 -0.307 0.000 0.935 38 S HN 0.381 nan 8.310 nan 0.000 0.551 39 N N 0.639 119.298 118.700 -0.067 0.000 2.336 39 N HA 0.056 4.794 4.740 -0.003 0.000 0.189 39 N C -0.365 175.147 175.510 0.004 0.000 1.113 39 N CA 0.081 53.114 53.050 -0.029 0.000 0.858 39 N CB -0.221 38.253 38.487 -0.021 0.000 0.970 39 N HN 0.679 nan 8.380 nan 0.000 0.471 40 D N 0.961 121.374 120.400 0.022 0.000 2.455 40 D HA -0.053 4.586 4.640 -0.003 0.000 0.241 40 D C 1.095 177.440 176.300 0.076 0.000 1.138 40 D CA -0.104 53.951 54.000 0.093 0.000 0.877 40 D CB 1.134 42.015 40.800 0.135 0.000 1.187 40 D HN -0.094 nan 8.370 nan 0.000 0.451 41 M N 3.622 123.276 119.600 0.091 0.000 2.476 41 M HA -0.022 4.457 4.480 -0.003 0.000 0.262 41 M C -0.690 175.472 176.300 -0.231 0.000 1.079 41 M CA 0.919 56.164 55.300 -0.091 0.000 1.104 41 M CB -0.008 32.490 32.600 -0.170 0.000 1.409 41 M HN 0.293 nan 8.290 nan 0.000 0.467 42 Y N -1.068 119.287 120.300 0.092 0.000 2.487 42 Y HA 0.380 4.929 4.550 -0.003 0.000 0.337 42 Y C -0.173 175.825 175.900 0.163 0.000 1.076 42 Y CA -1.339 56.838 58.100 0.129 0.000 1.115 42 Y CB 0.414 38.971 38.460 0.163 0.000 1.235 42 Y HN -0.025 nan 8.280 nan 0.000 0.468 43 H N 0.504 119.695 119.070 0.200 0.000 2.886 43 H HA 0.312 4.867 4.556 -0.002 0.000 0.329 43 H C -0.606 174.827 175.328 0.174 0.000 1.044 43 H CA 0.314 56.444 56.048 0.137 0.000 1.456 43 H CB 0.611 30.411 29.762 0.063 0.000 1.464 43 H HN 0.567 nan 8.280 nan 0.000 0.573 44 S N 4.225 119.837 115.700 -0.147 0.000 2.593 44 S HA 0.627 5.095 4.470 -0.003 0.000 0.297 44 S C -0.530 173.857 174.600 -0.355 0.000 1.112 44 S CA -0.932 57.216 58.200 -0.087 0.000 1.043 44 S CB 1.020 64.285 63.200 0.108 0.000 1.054 44 S HN 0.829 nan 8.310 nan 0.000 0.516 45 R N 0.032 120.497 120.500 -0.059 0.000 2.795 45 R HA 0.798 5.136 4.340 -0.003 0.000 0.268 45 R C -1.322 175.103 176.300 0.208 0.000 1.041 45 R CA -1.151 54.929 56.100 -0.033 0.000 0.927 45 R CB 0.866 31.120 30.300 -0.076 0.000 1.235 45 R HN 0.547 nan 8.270 nan 0.000 0.463 46 A N 1.244 124.158 122.820 0.156 0.000 2.409 46 A HA 0.317 4.635 4.320 -0.003 0.000 0.267 46 A C 0.710 178.445 177.584 0.252 0.000 1.127 46 A CA -0.635 51.486 52.037 0.141 0.000 0.795 46 A CB 0.187 19.248 19.000 0.102 0.000 1.061 46 A HN 0.648 nan 8.150 nan 0.000 0.502 47 L N 0.473 121.737 121.223 0.070 0.000 2.072 47 L HA 0.045 4.383 4.340 -0.003 0.000 0.205 47 L C 0.960 177.849 176.870 0.033 0.000 1.079 47 L CA 1.601 56.406 54.840 -0.059 0.000 0.752 47 L CB -0.162 41.688 42.059 -0.350 0.000 0.906 47 L HN 0.824 nan 8.230 nan 0.000 0.436 48 Q N -1.517 118.295 119.800 0.020 0.000 2.507 48 Q HA 0.252 4.590 4.340 -0.003 0.000 0.248 48 Q C -1.594 174.424 176.000 0.031 0.000 0.941 48 Q CA -0.124 55.696 55.803 0.029 0.000 1.003 48 Q CB 1.300 30.045 28.738 0.013 0.000 1.517 48 Q HN -0.180 nan 8.270 nan 0.000 0.443 49 V N 5.475 125.416 119.914 0.046 0.000 2.421 49 V HA 0.078 4.196 4.120 -0.003 0.000 0.271 49 V C 1.075 177.202 176.094 0.055 0.000 1.031 49 V CA 0.240 62.569 62.300 0.049 0.000 1.032 49 V CB 0.716 32.577 31.823 0.062 0.000 1.009 49 V HN 0.851 nan 8.190 nan 0.000 0.477 50 V N 5.009 124.961 119.914 0.064 0.000 2.407 50 V HA 0.051 4.170 4.120 -0.003 0.000 0.245 50 V C 1.051 177.200 176.094 0.092 0.000 1.041 50 V CA 1.382 63.740 62.300 0.096 0.000 1.040 50 V CB -0.276 31.657 31.823 0.183 0.000 0.671 50 V HN 0.869 nan 8.190 nan 0.000 0.455 51 R N -0.469 120.087 120.500 0.093 0.000 2.535 51 R HA 0.615 4.954 4.340 -0.003 0.000 0.274 51 R C -1.626 174.740 176.300 0.110 0.000 1.090 51 R CA -0.090 56.068 56.100 0.097 0.000 0.930 51 R CB 1.860 32.224 30.300 0.106 0.000 1.223 51 R HN 0.210 nan 8.270 nan 0.000 0.441 52 A N 4.408 127.300 122.820 0.121 0.000 2.356 52 A HA 0.744 5.062 4.320 -0.003 0.000 0.310 52 A C -0.973 176.716 177.584 0.175 0.000 1.075 52 A CA -0.753 51.382 52.037 0.163 0.000 0.746 52 A CB 1.374 20.466 19.000 0.155 0.000 1.221 52 A HN 0.797 nan 8.150 nan 0.000 0.443 53 R N 0.725 121.370 120.500 0.242 0.000 2.837 53 R HA 0.641 4.979 4.340 -0.003 0.000 0.271 53 R C -1.038 175.448 176.300 0.311 0.000 0.993 53 R CA -0.828 55.410 56.100 0.230 0.000 0.931 53 R CB 2.811 33.213 30.300 0.170 0.000 1.206 53 R HN 0.859 nan 8.270 nan 0.000 0.474 54 K N 0.751 121.267 120.400 0.192 0.000 2.502 54 K HA 0.361 4.679 4.320 -0.003 0.000 0.257 54 K C -1.494 175.160 176.600 0.089 0.000 0.938 54 K CA -0.954 55.370 56.287 0.061 0.000 0.819 54 K CB 2.697 35.043 32.500 -0.256 0.000 1.333 54 K HN 0.470 nan 8.250 nan 0.000 0.434 55 Q N 3.158 123.021 119.800 0.105 0.000 2.310 55 Q HA 0.411 4.749 4.340 -0.003 0.000 0.270 55 Q C -1.521 174.504 176.000 0.042 0.000 1.025 55 Q CA -0.707 55.171 55.803 0.125 0.000 0.772 55 Q CB 1.487 30.397 28.738 0.287 0.000 1.253 55 Q HN 0.717 nan 8.270 nan 0.000 0.450 56 I N 4.330 124.923 120.570 0.039 0.000 2.312 56 I HA 0.360 4.528 4.170 -0.003 0.000 0.290 56 I C -0.099 176.074 176.117 0.093 0.000 1.008 56 I CA -0.230 61.105 61.300 0.058 0.000 1.226 56 I CB 1.089 39.121 38.000 0.054 0.000 1.371 56 I HN 0.723 nan 8.210 nan 0.000 0.468 57 N N 3.265 122.045 118.700 0.132 0.000 2.868 57 N HA 0.310 5.049 4.740 -0.003 0.000 0.185 57 N C 1.382 177.014 175.510 0.204 0.000 1.654 57 N CA 0.431 53.569 53.050 0.147 0.000 1.278 57 N CB -0.379 38.169 38.487 0.101 0.000 0.898 57 N HN 0.477 nan 8.380 nan 0.000 0.692 58 A N -0.058 122.886 122.820 0.208 0.000 2.019 58 A HA 0.346 4.664 4.320 -0.003 0.000 0.219 58 A C 1.063 178.842 177.584 0.325 0.000 1.164 58 A CA 2.053 54.250 52.037 0.266 0.000 0.644 58 A CB -0.803 18.327 19.000 0.216 0.000 0.805 58 A HN 0.432 nan 8.150 nan 0.000 0.449 59 G N -2.463 106.483 108.800 0.243 0.000 3.166 59 G HA2 0.495 4.453 3.960 -0.003 0.000 0.267 59 G HA3 0.495 4.453 3.960 -0.003 0.000 0.267 59 G C -1.407 173.461 174.900 -0.053 0.000 1.256 59 G CA 0.030 45.064 45.100 -0.110 0.000 0.859 59 G HN 0.307 nan 8.290 nan 0.000 0.590 60 V N 1.570 121.309 119.914 -0.293 0.000 2.444 60 V HA 0.411 4.529 4.120 -0.003 0.000 0.294 60 V C -0.764 175.178 176.094 -0.253 0.000 1.022 60 V CA -1.096 61.056 62.300 -0.247 0.000 0.850 60 V CB 1.403 33.025 31.823 -0.336 0.000 0.992 60 V HN 0.562 nan 8.190 nan 0.000 0.426 61 N N 3.323 121.929 118.700 -0.155 0.000 2.426 61 N HA 0.451 5.189 4.740 -0.003 0.000 0.275 61 N C -1.379 173.885 175.510 -0.410 0.000 1.019 61 N CA -0.240 52.678 53.050 -0.221 0.000 0.941 61 N CB 1.825 40.190 38.487 -0.203 0.000 1.123 61 N HN 0.555 nan 8.380 nan 0.000 0.486 62 Y N 1.529 121.641 120.300 -0.313 0.000 2.341 62 Y HA 0.399 4.948 4.550 -0.002 0.000 0.337 62 Y C -0.387 175.323 175.900 -0.318 0.000 1.014 62 Y CA -0.683 57.322 58.100 -0.158 0.000 1.111 62 Y CB 0.967 39.394 38.460 -0.053 0.000 1.194 62 Y HN 0.344 nan 8.280 nan 0.000 0.462 63 F N 4.341 124.425 119.950 0.222 0.000 2.382 63 F HA 0.499 5.025 4.527 -0.003 0.000 0.361 63 F C -0.798 175.090 175.800 0.148 0.000 1.109 63 F CA -0.801 57.294 58.000 0.160 0.000 1.031 63 F CB 0.754 39.816 39.000 0.103 0.000 1.234 63 F HN 0.157 nan 8.300 nan 0.000 0.445 64 L N 3.881 125.261 121.223 0.261 0.000 2.313 64 L HA 0.524 4.862 4.340 -0.003 0.000 0.283 64 L C -0.875 175.994 176.870 -0.003 0.000 1.013 64 L CA -0.809 54.135 54.840 0.174 0.000 0.816 64 L CB 1.570 43.772 42.059 0.237 0.000 1.236 64 L HN 0.397 nan 8.230 nan 0.000 0.419 65 D N 3.394 123.764 120.400 -0.049 0.000 2.280 65 D HA 0.546 5.184 4.640 -0.003 0.000 0.236 65 D C -0.588 175.557 176.300 -0.257 0.000 1.082 65 D CA -0.090 53.745 54.000 -0.275 0.000 0.834 65 D CB 2.786 43.573 40.800 -0.021 0.000 1.100 65 D HN 0.056 nan 8.370 nan 0.000 0.486 66 V N 1.930 121.534 119.914 -0.517 0.000 2.888 66 V HA 0.242 4.360 4.120 -0.003 0.000 0.309 66 V C -0.120 175.782 176.094 -0.319 0.000 1.114 66 V CA -0.966 61.168 62.300 -0.278 0.000 0.940 66 V CB 2.528 34.251 31.823 -0.167 0.000 1.021 66 V HN 0.341 nan 8.190 nan 0.000 0.426 67 E N 3.560 123.693 120.200 -0.112 0.000 2.227 67 E HA 0.604 4.953 4.350 -0.003 0.000 0.282 67 E C -1.134 175.395 176.600 -0.119 0.000 1.015 67 E CA -0.351 55.998 56.400 -0.085 0.000 0.823 67 E CB 1.840 31.522 29.700 -0.030 0.000 1.081 67 E HN 0.416 nan 8.360 nan 0.000 0.396 68 L N 1.716 122.853 121.223 -0.143 0.000 2.342 68 L HA 0.722 5.060 4.340 -0.003 0.000 0.271 68 L C 0.124 176.928 176.870 -0.110 0.000 1.008 68 L CA -0.679 54.086 54.840 -0.126 0.000 0.818 68 L CB 2.036 43.948 42.059 -0.245 0.000 1.296 68 L HN 0.648 nan 8.230 nan 0.000 0.427 69 G N 1.434 110.243 108.800 0.014 0.000 2.659 69 G HA2 0.548 4.506 3.960 -0.003 0.000 0.296 69 G HA3 0.548 4.506 3.960 -0.003 0.000 0.296 69 G C -1.395 173.730 174.900 0.375 0.000 1.369 69 G CA -0.769 44.376 45.100 0.074 0.000 0.937 69 G HN 0.469 nan 8.290 nan 0.000 0.485 70 R N 0.408 121.103 120.500 0.325 0.000 2.340 70 R HA 0.481 4.819 4.340 -0.003 0.000 0.300 70 R C 0.663 177.199 176.300 0.393 0.000 1.069 70 R CA -0.294 56.003 56.100 0.328 0.000 0.984 70 R CB 1.074 31.529 30.300 0.259 0.000 1.003 70 R HN 0.667 nan 8.270 nan 0.000 0.459 71 T N -2.278 112.402 114.554 0.210 0.000 2.923 71 T HA 0.126 4.474 4.350 -0.003 0.000 0.281 71 T C 1.432 176.072 174.700 -0.099 0.000 0.995 71 T CA -0.595 61.494 62.100 -0.019 0.000 0.985 71 T CB 1.548 70.358 68.868 -0.098 0.000 1.114 71 T HN 0.642 nan 8.240 nan 0.000 0.548 72 T N -2.193 112.190 114.554 -0.285 0.000 3.118 72 T HA 0.083 4.431 4.350 -0.003 0.000 0.260 72 T C 0.896 175.690 174.700 0.157 0.000 1.139 72 T CA -0.205 61.757 62.100 -0.231 0.000 1.085 72 T CB -1.045 67.664 68.868 -0.265 0.000 0.934 72 T HN 0.622 nan 8.240 nan 0.000 0.518 73 c N 4.115 122.811 118.600 0.161 0.000 2.585 73 c HA 0.532 5.100 4.570 -0.003 0.000 0.406 73 c C 1.501 175.736 174.090 0.241 0.000 1.312 73 c CA -0.922 55.501 56.329 0.157 0.000 1.924 73 c CB -0.188 42.348 42.510 0.044 0.000 2.578 73 c HN 0.702 nan 8.230 nan 0.000 0.580 74 T N 1.061 115.626 114.554 0.018 0.000 2.860 74 T HA 0.147 4.495 4.350 -0.003 0.000 0.299 74 T C 0.894 175.534 174.700 -0.100 0.000 1.045 74 T CA -0.389 61.550 62.100 -0.269 0.000 1.071 74 T CB 0.549 69.183 68.868 -0.390 0.000 0.985 74 T HN 0.712 nan 8.240 nan 0.000 0.537 75 K N 0.455 120.803 120.400 -0.086 0.000 2.442 75 K HA -0.078 4.241 4.320 -0.003 0.000 0.199 75 K C 2.047 178.605 176.600 -0.070 0.000 1.044 75 K CA 1.436 57.703 56.287 -0.033 0.000 0.941 75 K CB -0.377 32.118 32.500 -0.007 0.000 0.759 75 K HN 0.888 nan 8.250 nan 0.000 0.472 76 T N -1.751 112.750 114.554 -0.089 0.000 3.107 76 T HA -0.019 4.330 4.350 -0.003 0.000 0.249 76 T C 0.560 175.215 174.700 -0.074 0.000 1.096 76 T CA -0.408 61.647 62.100 -0.076 0.000 1.012 76 T CB -0.053 68.772 68.868 -0.073 0.000 0.977 76 T HN 0.240 nan 8.240 nan 0.000 0.527 77 Q N 0.711 120.460 119.800 -0.085 0.000 2.297 77 Q HA 0.547 4.885 4.340 -0.003 0.000 0.269 77 Q C -2.913 173.026 176.000 -0.101 0.000 1.051 77 Q CA -2.947 52.808 55.803 -0.079 0.000 0.869 77 Q CB 0.710 29.408 28.738 -0.067 0.000 1.346 77 Q HN -0.081 nan 8.270 nan 0.000 0.457 78 P HA -0.071 nan 4.420 nan 0.000 0.247 78 P C -1.372 175.857 177.300 -0.118 0.000 1.147 78 P CA 0.620 63.666 63.100 -0.090 0.000 0.964 78 P CB -0.423 31.239 31.700 -0.063 0.000 0.944 79 N N 4.185 122.777 118.700 -0.179 0.000 2.480 79 N HA 0.496 5.234 4.740 -0.003 0.000 0.289 79 N C -0.604 174.730 175.510 -0.292 0.000 1.073 79 N CA -0.760 52.133 53.050 -0.262 0.000 0.885 79 N CB 1.194 39.455 38.487 -0.377 0.000 1.421 79 N HN 0.116 nan 8.380 nan 0.000 0.503 80 L N -1.592 119.540 121.223 -0.151 0.000 2.459 80 L HA 0.665 5.003 4.340 -0.003 0.000 0.238 80 L C 0.449 177.297 176.870 -0.038 0.000 1.152 80 L CA -0.880 53.921 54.840 -0.066 0.000 1.091 80 L CB 0.118 42.142 42.059 -0.058 0.000 1.596 80 L HN -0.016 nan 8.230 nan 0.000 0.422 81 D N -0.166 120.216 120.400 -0.029 0.000 2.239 81 D HA -0.193 4.445 4.640 -0.003 0.000 0.202 81 D C 0.879 177.135 176.300 -0.073 0.000 0.993 81 D CA 1.638 55.612 54.000 -0.043 0.000 0.874 81 D CB -0.293 40.497 40.800 -0.018 0.000 0.922 81 D HN 0.562 nan 8.370 nan 0.000 0.464 82 N N 0.070 118.732 118.700 -0.063 0.000 2.410 82 N HA -0.003 4.735 4.740 -0.003 0.000 0.231 82 N C -0.940 174.521 175.510 -0.081 0.000 1.172 82 N CA -0.120 52.891 53.050 -0.065 0.000 0.849 82 N CB 0.062 38.521 38.487 -0.048 0.000 1.116 82 N HN 0.022 nan 8.380 nan 0.000 0.485 83 c N 2.528 121.062 118.600 -0.110 0.000 2.258 83 c HA 0.428 4.996 4.570 -0.003 0.000 0.321 83 c C -2.094 171.850 174.090 -0.244 0.000 1.168 83 c CA -1.510 54.743 56.329 -0.127 0.000 1.531 83 c CB 0.889 43.363 42.510 -0.060 0.000 2.095 83 c HN 0.342 nan 8.230 nan 0.000 0.449 84 P HA 0.187 nan 4.420 nan 0.000 0.275 84 P C -0.511 176.632 177.300 -0.263 0.000 1.228 84 P CA -0.040 62.934 63.100 -0.210 0.000 0.786 84 P CB 0.569 32.214 31.700 -0.093 0.000 0.927 85 F N 0.847 120.781 119.950 -0.027 0.000 2.506 85 F HA 0.044 4.570 4.527 -0.002 0.000 0.351 85 F C 2.072 177.846 175.800 -0.044 0.000 1.136 85 F CA 0.213 58.203 58.000 -0.017 0.000 1.298 85 F CB -0.085 38.927 39.000 0.020 0.000 1.145 85 F HN 0.290 nan 8.300 nan 0.000 0.593 86 H N 2.398 121.581 119.070 0.189 0.000 2.972 86 H HA -0.051 4.503 4.556 -0.002 0.000 0.343 86 H C 0.428 175.805 175.328 0.081 0.000 1.054 86 H CA 0.606 56.703 56.048 0.082 0.000 1.412 86 H CB 0.844 30.625 29.762 0.033 0.000 1.385 86 H HN 0.588 nan 8.280 nan 0.000 0.600 87 D N 1.008 121.512 120.400 0.173 0.000 2.360 87 D HA -0.063 4.575 4.640 -0.003 0.000 0.210 87 D C 0.112 176.452 176.300 0.067 0.000 1.047 87 D CA 0.102 54.161 54.000 0.099 0.000 0.854 87 D CB 0.377 41.216 40.800 0.065 0.000 0.936 87 D HN 0.227 nan 8.370 nan 0.000 0.514 88 Q N 1.069 120.917 119.800 0.080 0.000 2.294 88 Q HA 0.198 4.536 4.340 -0.003 0.000 0.257 88 Q C -1.710 174.288 176.000 -0.002 0.000 0.955 88 Q CA -1.772 54.036 55.803 0.009 0.000 0.936 88 Q CB 1.908 30.639 28.738 -0.012 0.000 1.188 88 Q HN 0.032 nan 8.270 nan 0.000 0.420 89 P HA -0.141 nan 4.420 nan 0.000 0.216 89 P C 0.474 177.822 177.300 0.079 0.000 1.150 89 P CA 1.522 64.610 63.100 -0.020 0.000 0.837 89 P CB 0.174 31.815 31.700 -0.097 0.000 0.786 90 H N -2.025 117.025 119.070 -0.034 0.000 2.547 90 H HA 0.175 4.729 4.556 -0.003 0.000 0.266 90 H C 1.688 176.963 175.328 -0.088 0.000 0.988 90 H CA -0.151 55.870 56.048 -0.046 0.000 1.147 90 H CB -0.116 29.623 29.762 -0.039 0.000 1.365 90 H HN 0.112 nan 8.280 nan 0.000 0.589 91 L N 0.017 121.224 121.223 -0.027 0.000 2.316 91 L HA 0.004 4.342 4.340 -0.003 0.000 0.207 91 L C 2.421 179.214 176.870 -0.127 0.000 1.070 91 L CA 0.430 55.129 54.840 -0.236 0.000 0.820 91 L CB -0.048 41.652 42.059 -0.599 0.000 0.992 91 L HN 0.084 nan 8.230 nan 0.000 0.466 92 K N 1.279 121.702 120.400 0.037 0.000 2.057 92 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 92 K C 0.318 176.969 176.600 0.085 0.000 1.049 92 K CA 0.924 57.292 56.287 0.135 0.000 0.931 92 K CB 0.116 32.682 32.500 0.110 0.000 0.714 92 K HN 0.060 nan 8.250 nan 0.000 0.440 93 R N 1.181 121.717 120.500 0.060 0.000 3.264 93 R HA -0.157 4.181 4.340 -0.003 0.000 0.251 93 R C -0.707 175.615 176.300 0.037 0.000 0.971 93 R CA 0.598 56.729 56.100 0.052 0.000 0.658 93 R CB -1.642 28.687 30.300 0.048 0.000 1.095 93 R HN 0.293 nan 8.270 nan 0.000 0.443 94 K N 1.045 121.452 120.400 0.011 0.000 2.530 94 K HA 0.173 4.491 4.320 -0.003 0.000 0.280 94 K C -0.134 176.465 176.600 -0.001 0.000 1.004 94 K CA 0.887 57.158 56.287 -0.028 0.000 1.071 94 K CB 0.415 32.888 32.500 -0.045 0.000 0.876 94 K HN 0.373 nan 8.250 nan 0.000 0.487 95 A N 4.461 127.270 122.820 -0.017 0.000 2.401 95 A HA 0.509 4.828 4.320 -0.003 0.000 0.310 95 A C -1.567 176.025 177.584 0.013 0.000 1.075 95 A CA -0.770 51.270 52.037 0.006 0.000 0.746 95 A CB 0.769 19.761 19.000 -0.014 0.000 1.277 95 A HN 0.695 nan 8.150 nan 0.000 0.425 96 F N 1.942 121.830 119.950 -0.103 0.000 2.405 96 F HA 0.578 5.104 4.527 -0.003 0.000 0.355 96 F C -0.352 175.340 175.800 -0.181 0.000 1.121 96 F CA -0.652 57.270 58.000 -0.131 0.000 1.112 96 F CB 0.799 39.742 39.000 -0.095 0.000 1.126 96 F HN 0.569 nan 8.300 nan 0.000 0.481 97 c N 3.570 121.581 118.600 -0.982 0.000 2.563 97 c HA 0.662 5.230 4.570 -0.003 0.000 0.314 97 c C -0.527 172.831 174.090 -1.218 0.000 1.199 97 c CA -0.802 54.942 56.329 -0.975 0.000 1.564 97 c CB 1.300 43.118 42.510 -1.153 0.000 2.173 97 c HN 0.829 nan 8.230 nan 0.000 0.485 98 S N 1.772 116.974 115.700 -0.830 0.000 2.498 98 S HA 0.755 5.223 4.470 -0.003 0.000 0.317 98 S C -1.065 173.321 174.600 -0.357 0.000 1.090 98 S CA -0.295 57.584 58.200 -0.535 0.000 1.089 98 S CB 0.347 63.432 63.200 -0.192 0.000 0.997 98 S HN 0.483 nan 8.310 nan 0.000 0.470 99 F N 2.024 121.955 119.950 -0.030 0.000 2.469 99 F HA 0.521 5.046 4.527 -0.002 0.000 0.332 99 F C 0.400 176.216 175.800 0.026 0.000 1.103 99 F CA -1.002 57.001 58.000 0.004 0.000 0.979 99 F CB 1.461 40.456 39.000 -0.008 0.000 1.137 99 F HN 0.417 nan 8.300 nan 0.000 0.463 100 Q N 3.217 123.145 119.800 0.213 0.000 2.341 100 Q HA 0.665 5.003 4.340 -0.003 0.000 0.268 100 Q C -1.682 174.354 176.000 0.060 0.000 1.013 100 Q CA -0.643 55.175 55.803 0.025 0.000 0.798 100 Q CB 1.245 29.966 28.738 -0.030 0.000 1.253 100 Q HN 0.627 nan 8.270 nan 0.000 0.457 101 I N 3.741 124.338 120.570 0.045 0.000 2.433 101 I HA 0.251 4.419 4.170 -0.003 0.000 0.292 101 I C -1.164 175.012 176.117 0.098 0.000 1.001 101 I CA -0.654 60.714 61.300 0.113 0.000 1.119 101 I CB 1.380 39.448 38.000 0.114 0.000 1.289 101 I HN 0.528 nan 8.210 nan 0.000 0.438 102 Y N 6.555 126.819 120.300 -0.060 0.000 2.369 102 Y HA 0.802 5.351 4.550 -0.002 0.000 0.337 102 Y C -0.359 175.455 175.900 -0.145 0.000 0.961 102 Y CA -0.974 57.068 58.100 -0.097 0.000 1.186 102 Y CB 0.915 39.322 38.460 -0.089 0.000 1.139 102 Y HN 0.669 nan 8.280 nan 0.000 0.494 103 A N 5.095 127.544 122.820 -0.619 0.000 2.337 103 A HA 0.752 5.070 4.320 -0.003 0.000 0.329 103 A C -1.518 175.529 177.584 -0.895 0.000 1.146 103 A CA -0.704 50.972 52.037 -0.602 0.000 0.800 103 A CB 1.145 20.003 19.000 -0.236 0.000 1.220 103 A HN 0.558 nan 8.150 nan 0.000 0.472 104 V N 4.627 124.044 119.914 -0.829 0.000 2.266 104 V HA 0.240 4.358 4.120 -0.003 0.000 0.266 104 V C -1.861 173.667 176.094 -0.945 0.000 1.036 104 V CA -0.897 60.763 62.300 -1.068 0.000 0.828 104 V CB 1.005 32.319 31.823 -0.849 0.000 1.081 104 V HN 0.789 nan 8.190 nan 0.000 0.449 105 P HA -0.111 nan 4.420 nan 0.000 0.218 105 P C 1.449 178.646 177.300 -0.172 0.000 1.149 105 P CA 1.234 64.126 63.100 -0.345 0.000 0.817 105 P CB 0.067 31.707 31.700 -0.099 0.000 0.785 106 W N 0.052 121.318 121.300 -0.056 0.000 2.611 106 W HA 0.017 4.675 4.660 -0.004 0.000 0.251 106 W C 1.184 177.680 176.519 -0.039 0.000 1.265 106 W CA 0.318 57.639 57.345 -0.040 0.000 1.295 106 W CB -1.475 27.967 29.460 -0.031 0.000 1.129 106 W HN -0.062 nan 8.180 nan 0.000 0.630 107 Q N 0.701 120.375 119.800 -0.210 0.000 2.247 107 Q HA 0.212 4.550 4.340 -0.003 0.000 0.211 107 Q C 1.689 177.612 176.000 -0.129 0.000 0.861 107 Q CA 0.760 56.489 55.803 -0.123 0.000 0.949 107 Q CB 0.476 29.113 28.738 -0.168 0.000 1.115 107 Q HN 0.487 nan 8.270 nan 0.000 0.507 108 G N 2.381 111.086 108.800 -0.159 0.000 2.160 108 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.251 108 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.251 108 G C 0.322 175.116 174.900 -0.177 0.000 1.008 108 G CA 0.895 45.913 45.100 -0.138 0.000 0.724 108 G HN 0.442 nan 8.290 nan 0.000 0.514 109 T N -2.832 111.574 114.554 -0.247 0.000 2.940 109 T HA 0.802 5.150 4.350 -0.003 0.000 0.288 109 T C -0.290 174.196 174.700 -0.356 0.000 1.033 109 T CA -0.271 61.679 62.100 -0.250 0.000 1.033 109 T CB 2.652 71.402 68.868 -0.198 0.000 1.079 109 T HN 1.007 nan 8.240 nan 0.000 0.496 110 M N 2.556 121.919 119.600 -0.395 0.000 2.294 110 M HA 0.468 4.946 4.480 -0.003 0.000 0.280 110 M C -1.515 174.430 176.300 -0.593 0.000 1.085 110 M CA -0.232 54.706 55.300 -0.604 0.000 0.969 110 M CB 2.054 34.117 32.600 -0.895 0.000 1.770 110 M HN 1.146 nan 8.290 nan 0.000 0.485 111 T N 1.495 115.879 114.554 -0.283 0.000 2.896 111 T HA 0.673 5.021 4.350 -0.003 0.000 0.297 111 T C -1.485 173.370 174.700 0.257 0.000 1.108 111 T CA -0.912 61.234 62.100 0.077 0.000 1.004 111 T CB 1.848 70.785 68.868 0.116 0.000 1.159 111 T HN 0.642 nan 8.240 nan 0.000 0.499 112 L N 2.349 123.800 121.223 0.379 0.000 2.264 112 L HA 0.540 4.878 4.340 -0.003 0.000 0.287 112 L C 1.118 178.083 176.870 0.158 0.000 1.039 112 L CA 0.279 55.294 54.840 0.291 0.000 0.829 112 L CB 0.888 43.050 42.059 0.172 0.000 1.211 112 L HN 0.883 nan 8.230 nan 0.000 0.427 113 S N 3.199 118.976 115.700 0.128 0.000 2.395 113 S HA 0.138 4.606 4.470 -0.003 0.000 0.225 113 S C 0.237 174.885 174.600 0.081 0.000 1.027 113 S CA 0.838 59.084 58.200 0.076 0.000 0.965 113 S CB -0.024 63.200 63.200 0.040 0.000 0.812 113 S HN 0.579 nan 8.310 nan 0.000 0.482 114 K N 0.407 120.872 120.400 0.109 0.000 2.543 114 K HA 0.480 4.798 4.320 -0.003 0.000 0.255 114 K C -1.512 175.199 176.600 0.185 0.000 0.934 114 K CA -0.172 56.188 56.287 0.122 0.000 0.810 114 K CB 2.290 34.859 32.500 0.115 0.000 1.315 114 K HN 0.013 nan 8.250 nan 0.000 0.433 115 S N 1.447 117.258 115.700 0.186 0.000 2.677 115 S HA 0.524 4.992 4.470 -0.003 0.000 0.283 115 S C -1.453 173.245 174.600 0.163 0.000 1.159 115 S CA -0.371 58.002 58.200 0.288 0.000 1.001 115 S CB 1.257 64.661 63.200 0.340 0.000 1.032 115 S HN 0.463 nan 8.310 nan 0.000 0.487 116 T N 3.837 118.431 114.554 0.067 0.000 2.881 116 T HA 0.523 4.871 4.350 -0.003 0.000 0.291 116 T C -0.993 173.676 174.700 -0.052 0.000 0.990 116 T CA -0.446 61.671 62.100 0.028 0.000 0.976 116 T CB 0.639 69.519 68.868 0.019 0.000 0.970 116 T HN 0.625 nan 8.240 nan 0.000 0.438 117 c N 3.935 122.550 118.600 0.025 0.000 2.441 117 c HA 0.774 5.343 4.570 -0.003 0.000 0.318 117 c C -0.376 173.745 174.090 0.053 0.000 1.222 117 c CA -0.808 55.520 56.329 -0.002 0.000 1.474 117 c CB 1.098 43.682 42.510 0.123 0.000 2.125 117 c HN 1.005 nan 8.230 nan 0.000 0.479 118 Q N 1.274 121.108 119.800 0.056 0.000 2.389 118 Q HA 0.502 4.840 4.340 -0.003 0.000 0.277 118 Q C -1.774 174.271 176.000 0.075 0.000 1.082 118 Q CA -0.641 55.207 55.803 0.075 0.000 0.810 118 Q CB 1.615 30.403 28.738 0.083 0.000 1.374 118 Q HN 0.509 nan 8.270 nan 0.000 0.422 119 D N 1.445 121.877 120.400 0.054 0.000 2.425 119 D HA 0.388 5.026 4.640 -0.003 0.000 0.247 119 D C -0.490 175.834 176.300 0.040 0.000 1.147 119 D CA 0.514 54.539 54.000 0.042 0.000 0.879 119 D CB 1.223 42.038 40.800 0.025 0.000 1.179 119 D HN 0.651 nan 8.370 nan 0.000 0.456 120 A N 0.000 122.843 122.820 0.039 0.000 2.254 120 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 120 A CA 0.000 52.056 52.037 0.031 0.000 0.836 120 A CB 0.000 19.039 19.000 0.064 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486